1-cyclopentyl-4-[2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)acetyl]piperazin-2-one

• ChemBase编号: 445315
• 分子式: C17H23N3O4
• 平均质量: 333.38222
• 单一同位素质量: 333.16885623
• SMILES: n1(c(=O)c(ccc1)OC)CC(=O)N1CC(=O)N(CC1)C1CCCC1
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N1CCN(C(=O)C1)C1CCCC1
• InChI: InChI=1S/C17H23N3O4/c1-24-14-7-4-8-19(17(14)23)11-15(21)18-9-10-20(16(22)12-18)13-5-2-3-6-13/h4,7-8,13H,2-3,5-6,9-12H2,1H3
• InChIKey: LNZAVLFWYRGNAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-[2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)acetyl]piperazin-2-one
• IUPAC传统名: 1-cyclopentyl-4-[2-(3-methoxy-2-oxopyridin-1-yl)acetyl]piperazin-2-one
• 别名: 1-cyclopentyl-4-[(3-methoxy-2-oxopyridin-1(2H)-yl)acetyl]piperazin-2-one

理论计算性质

JChem

• Acid pKa: 16.18747
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.4734964
• LogD (pH = 7.4): -0.4734964
• Log P: -0.4734964
• 摩尔折射率: 89.5052 cm^3
• 极化性: 33.75343 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.24
• LOG S: -3.15
• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 4